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PUBCHEM-ZINC06693007

 MMsINC code: MMs03840713
Type: Neutral
Formula: C22H36N2O5
SMILES:   O1CC(NC(=O)C(C\C=C\CCC1=O)CC(=O)NC1(CCCC1)CO)C(C)(C)C
InChI:   InChI=1/C22H36N2O5/c1-21(2,3)17-14-29-19(27)10-6-4-5-9-16(20(28)23-17)13-18(26)24-22(15-25)11-7-8-12-22/h4-5,16-17,25H,6-15H2,1-3H3,(H,23,28)(H,24,26)/b5-4+/t16-,17-/m1/s1

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Potential Energy
Epot(MMFF94)=86.6236 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 408.539 g/mol  logS: -1.96857  SlogP: 2.2282  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.10384  Sterimol/B1: 2.32366  Sterimol/B2: 3.48228  Sterimol/B3: 4.83237
  Sterimol/B4: 9.55116  Sterimol/L: 16.7768 
 
 Surface and Volume Properties
  Accessible surface: 630.091  Positive charged surface: 467.465  Negative charged surface: 162.626  Volume: 407.375
  Hydrophobic surface: 476.123  Hydrophilic surface: 153.968
 
 Pharmacophoric Properties
  Hydrogen bond donors: 3  Hydrogen bond acceptors: 4  Acid groups: 0  Basic groups: 0
  Chiral centers: 2
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 0  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.